REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3lh2_1_J DATA FIRST_RESID 2 DATA SEQUENCE VQLVQSGAEV KRPGSSVTVS cKASGGSFST YALSWVRQAP GRGLEWMGGV DATA SEQUENCE IPLLTITNYA PRFQGRITIT ADRSTSTAYL ELNSLRPEDT AVYYcAREGT DATA SEQUENCE TGAGWLGKPI GAFAHWGQGT LVTVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.000 176.094 -0.156 0.000 1.182 2 V CA 0.000 62.102 62.300 -0.329 0.000 1.235 2 V CB 0.000 31.350 31.823 -0.789 0.000 1.184 3 Q N 4.140 123.891 119.800 -0.082 0.000 2.261 3 Q HA 0.753 5.093 4.340 -0.000 0.000 0.252 3 Q C -0.392 175.585 176.000 -0.037 0.000 0.915 3 Q CA -0.287 55.503 55.803 -0.022 0.000 0.915 3 Q CB 2.417 31.151 28.738 -0.006 0.000 1.204 3 Q HN 0.647 nan 8.270 nan 0.000 0.421 4 L N 1.828 123.048 121.223 -0.005 0.000 2.343 4 L HA 0.649 4.989 4.340 -0.000 0.000 0.278 4 L C -0.787 176.086 176.870 0.005 0.000 0.996 4 L CA -0.810 54.016 54.840 -0.024 0.000 0.831 4 L CB 1.964 43.995 42.059 -0.045 0.000 1.232 4 L HN 0.374 nan 8.230 nan 0.000 0.413 5 V N 3.492 123.401 119.914 -0.009 0.000 2.409 5 V HA 0.381 4.501 4.120 -0.000 0.000 0.291 5 V C -0.179 175.924 176.094 0.016 0.000 1.020 5 V CA -0.579 61.728 62.300 0.013 0.000 0.848 5 V CB 1.833 33.658 31.823 0.003 0.000 0.990 5 V HN 0.742 nan 8.190 nan 0.000 0.430 6 Q N 2.009 121.839 119.800 0.051 0.000 2.204 6 Q HA 0.566 4.906 4.340 -0.000 0.000 0.254 6 Q C 0.295 176.331 176.000 0.059 0.000 0.981 6 Q CA -0.631 55.220 55.803 0.080 0.000 0.897 6 Q CB 1.740 30.564 28.738 0.143 0.000 1.273 6 Q HN 0.840 nan 8.270 nan 0.000 0.464 7 S N -0.180 115.556 115.700 0.060 0.000 2.596 7 S HA 0.359 4.829 4.470 -0.000 0.000 0.260 7 S C 0.487 175.107 174.600 0.033 0.000 1.336 7 S CA -0.435 57.787 58.200 0.037 0.000 0.993 7 S CB 0.433 63.652 63.200 0.031 0.000 0.923 7 S HN 0.697 nan 8.310 nan 0.000 0.567 8 G N -0.459 108.353 108.800 0.020 0.000 2.562 8 G HA2 0.563 4.523 3.960 -0.000 0.000 0.275 8 G HA3 0.563 4.523 3.960 -0.000 0.000 0.275 8 G C 0.207 175.112 174.900 0.009 0.000 1.196 8 G CA -0.655 44.455 45.100 0.017 0.000 0.908 8 G HN 1.244 nan 8.290 nan 0.000 0.524 9 A N -0.285 122.540 122.820 0.009 0.000 2.586 9 A HA 0.407 4.727 4.320 -0.000 0.000 0.231 9 A C 0.368 177.949 177.584 -0.005 0.000 1.055 9 A CA 0.785 52.825 52.037 0.005 0.000 0.756 9 A CB 0.141 19.147 19.000 0.009 0.000 0.988 9 A HN 0.708 nan 8.150 nan 0.000 0.509 10 E N -0.305 119.888 120.200 -0.011 0.000 2.393 10 E HA 0.631 4.981 4.350 -0.000 0.000 0.273 10 E C -1.695 174.896 176.600 -0.016 0.000 0.918 10 E CA -0.597 55.790 56.400 -0.022 0.000 0.773 10 E CB 2.297 31.970 29.700 -0.046 0.000 1.275 10 E HN 0.449 nan 8.360 nan 0.000 0.451 11 V N 3.184 123.088 119.914 -0.017 0.000 2.525 11 V HA 0.543 4.663 4.120 -0.000 0.000 0.299 11 V C -0.624 175.459 176.094 -0.018 0.000 1.034 11 V CA -0.928 61.365 62.300 -0.011 0.000 0.863 11 V CB 1.532 33.352 31.823 -0.005 0.000 0.999 11 V HN 0.490 nan 8.190 nan 0.000 0.423 12 K N 2.717 123.106 120.400 -0.018 0.000 2.385 12 K HA 0.811 5.131 4.320 -0.000 0.000 0.248 12 K C -0.076 176.514 176.600 -0.016 0.000 0.955 12 K CA -0.716 55.556 56.287 -0.024 0.000 0.816 12 K CB 2.309 34.786 32.500 -0.039 0.000 1.250 12 K HN 0.774 nan 8.250 nan 0.000 0.434 13 R N 1.948 122.438 120.500 -0.018 0.000 2.308 13 R HA 0.381 4.721 4.340 -0.000 0.000 0.305 13 R C -2.457 173.835 176.300 -0.014 0.000 1.053 13 R CA -1.686 54.406 56.100 -0.013 0.000 0.957 13 R CB -0.881 29.411 30.300 -0.014 0.000 1.022 13 R HN 0.319 nan 8.270 nan 0.000 0.461 14 P HA 0.065 nan 4.420 nan 0.000 0.260 14 P C 0.967 178.260 177.300 -0.012 0.000 1.172 14 P CA 2.068 65.163 63.100 -0.007 0.000 0.760 14 P CB 0.825 32.524 31.700 -0.002 0.000 0.773 15 G N 1.747 110.538 108.800 -0.015 0.000 2.218 15 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 15 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 15 G C 0.486 175.369 174.900 -0.027 0.000 0.994 15 G CA 0.228 45.316 45.100 -0.019 0.000 0.637 15 G HN 0.752 nan 8.290 nan 0.000 0.505 16 S N -0.116 115.565 115.700 -0.032 0.000 2.646 16 S HA 0.802 5.272 4.470 -0.000 0.000 0.273 16 S C 0.342 174.909 174.600 -0.056 0.000 1.168 16 S CA 0.671 58.846 58.200 -0.041 0.000 1.013 16 S CB 1.680 64.856 63.200 -0.040 0.000 1.098 16 S HN 1.941 nan 8.310 nan 0.000 0.544 17 S N -0.938 114.721 115.700 -0.068 0.000 2.536 17 S HA 0.701 5.171 4.470 -0.000 0.000 0.287 17 S C -0.970 173.563 174.600 -0.111 0.000 1.101 17 S CA -0.739 57.405 58.200 -0.093 0.000 0.950 17 S CB 1.326 64.471 63.200 -0.091 0.000 1.056 17 S HN 1.200 nan 8.310 nan 0.000 0.481 18 V N 1.975 121.797 119.914 -0.153 0.000 2.769 18 V HA 0.821 4.940 4.120 -0.000 0.000 0.312 18 V C -0.973 174.993 176.094 -0.213 0.000 1.061 18 V CA -0.145 62.050 62.300 -0.175 0.000 0.931 18 V CB 2.336 34.033 31.823 -0.210 0.000 1.010 18 V HN 1.131 nan 8.190 nan 0.000 0.433 19 T N 5.276 119.725 114.554 -0.174 0.000 2.847 19 T HA 0.542 4.892 4.350 -0.000 0.000 0.291 19 T C -0.829 173.792 174.700 -0.131 0.000 0.998 19 T CA -0.280 61.725 62.100 -0.159 0.000 0.967 19 T CB 1.276 70.092 68.868 -0.087 0.000 0.954 19 T HN 0.550 nan 8.240 nan 0.000 0.441 20 V N 3.589 123.364 119.914 -0.233 0.000 2.435 20 V HA 0.671 4.791 4.120 -0.000 0.000 0.290 20 V C 0.491 176.551 176.094 -0.057 0.000 1.030 20 V CA -0.887 61.305 62.300 -0.180 0.000 0.881 20 V CB 1.658 33.278 31.823 -0.338 0.000 0.983 20 V HN 1.000 nan 8.190 nan 0.000 0.445 21 S N 3.072 118.804 115.700 0.053 0.000 2.651 21 S HA 0.630 5.100 4.470 -0.000 0.000 0.291 21 S C -0.494 174.178 174.600 0.120 0.000 1.141 21 S CA -0.683 57.490 58.200 -0.044 0.000 1.027 21 S CB 1.677 64.781 63.200 -0.159 0.000 1.043 21 S HN 0.955 nan 8.310 nan 0.000 0.530 22 c N 3.642 122.254 118.600 0.021 0.000 2.442 22 c HA 0.626 5.196 4.570 -0.000 0.000 0.335 22 c C -0.631 173.391 174.090 -0.114 0.000 1.134 22 c CA -0.640 55.679 56.329 -0.017 0.000 1.344 22 c CB 0.231 42.652 42.510 -0.148 0.000 1.956 22 c HN 0.966 nan 8.230 nan 0.000 0.438 23 K N 4.119 124.456 120.400 -0.104 0.000 2.185 23 K HA 0.727 5.047 4.320 -0.000 0.000 0.269 23 K C -0.434 176.100 176.600 -0.109 0.000 0.987 23 K CA 0.045 56.251 56.287 -0.136 0.000 0.865 23 K CB 1.703 34.135 32.500 -0.112 0.000 1.090 23 K HN 0.874 nan 8.250 nan 0.000 0.450 24 A N 2.591 125.329 122.820 -0.135 0.000 2.318 24 A HA 0.491 4.811 4.320 -0.000 0.000 0.324 24 A C -0.656 176.862 177.584 -0.109 0.000 1.170 24 A CA -0.618 51.365 52.037 -0.089 0.000 0.810 24 A CB 0.746 19.756 19.000 0.016 0.000 1.198 24 A HN 0.693 nan 8.150 nan 0.000 0.484 25 S N 1.549 117.188 115.700 -0.101 0.000 2.502 25 S HA 0.869 5.339 4.470 -0.000 0.000 0.304 25 S C 0.040 174.553 174.600 -0.144 0.000 1.097 25 S CA -0.067 58.071 58.200 -0.103 0.000 1.045 25 S CB 1.030 64.185 63.200 -0.075 0.000 1.019 25 S HN 2.684 nan 8.310 nan 0.000 0.481 26 G N 1.056 109.752 108.800 -0.174 0.000 2.675 26 G HA2 0.449 4.409 3.960 -0.000 0.000 0.686 26 G HA3 0.449 4.409 3.960 -0.000 0.000 0.686 26 G C 0.440 175.079 174.900 -0.436 0.000 1.215 26 G CA -0.198 44.701 45.100 -0.336 0.000 0.777 26 G HN 2.591 nan 8.290 nan 0.000 0.638 27 G N -0.578 107.773 108.800 -0.749 0.000 2.752 27 G HA2 0.265 4.224 3.960 -0.000 0.000 0.234 27 G HA3 0.265 4.224 3.960 -0.000 0.000 0.234 27 G C 0.480 175.328 174.900 -0.087 0.000 1.367 27 G CA 0.806 45.631 45.100 -0.459 0.000 0.879 27 G HN 2.333 nan 8.290 nan 0.000 0.563 28 S N -0.473 115.275 115.700 0.081 0.000 2.434 28 S HA 0.509 4.979 4.470 -0.000 0.000 0.318 28 S C 1.002 175.745 174.600 0.238 0.000 1.062 28 S CA 0.461 58.776 58.200 0.191 0.000 1.116 28 S CB 0.123 63.486 63.200 0.272 0.000 0.977 28 S HN 1.262 nan 8.310 nan 0.000 0.480 29 F N 4.694 124.667 119.950 0.039 0.000 2.216 29 F HA -0.040 4.487 4.527 -0.000 0.000 0.300 29 F C 2.049 177.871 175.800 0.037 0.000 1.085 29 F CA 1.744 59.757 58.000 0.022 0.000 1.326 29 F CB -0.191 38.800 39.000 -0.014 0.000 1.027 29 F HN 0.585 nan 8.300 nan 0.000 0.497 30 S N -1.076 114.602 115.700 -0.038 0.000 2.425 30 S HA -0.082 4.388 4.470 -0.000 0.000 0.225 30 S C 1.780 176.251 174.600 -0.214 0.000 1.024 30 S CA 1.230 59.333 58.200 -0.162 0.000 0.951 30 S CB -0.388 62.814 63.200 0.004 0.000 0.796 30 S HN 0.598 nan 8.310 nan 0.000 0.498 31 T N -0.862 113.558 114.554 -0.225 0.000 3.145 31 T HA 0.340 4.689 4.350 -0.000 0.000 0.255 31 T C -0.178 174.111 174.700 -0.685 0.000 1.039 31 T CA -0.310 61.537 62.100 -0.422 0.000 0.928 31 T CB -0.275 68.292 68.868 -0.502 0.000 1.029 31 T HN 0.202 nan 8.240 nan 0.000 0.554 32 Y N 0.639 120.867 120.300 -0.120 0.000 2.499 32 Y HA 0.662 5.212 4.550 -0.000 0.000 0.347 32 Y C 0.188 176.008 175.900 -0.133 0.000 0.987 32 Y CA -1.706 56.339 58.100 -0.091 0.000 1.044 32 Y CB 1.796 40.222 38.460 -0.056 0.000 1.245 32 Y HN 0.162 nan 8.280 nan 0.000 0.461 33 A N 3.110 125.984 122.820 0.090 0.000 2.362 33 A HA 0.521 4.841 4.320 -0.000 0.000 0.276 33 A C -1.099 176.464 177.584 -0.035 0.000 1.153 33 A CA -0.318 51.730 52.037 0.019 0.000 0.813 33 A CB 0.026 19.078 19.000 0.086 0.000 1.081 33 A HN 0.730 nan 8.150 nan 0.000 0.507 34 L N 2.883 124.035 121.223 -0.117 0.000 2.295 34 L HA 0.584 4.923 4.340 -0.000 0.000 0.285 34 L C 0.055 176.782 176.870 -0.238 0.000 1.035 34 L CA 0.375 55.078 54.840 -0.229 0.000 0.806 34 L CB 1.732 43.645 42.059 -0.243 0.000 1.214 34 L HN 0.648 nan 8.230 nan 0.000 0.426 35 S N 2.683 118.109 115.700 -0.456 0.000 2.566 35 S HA 0.573 5.043 4.470 -0.000 0.000 0.298 35 S C -1.597 172.624 174.600 -0.631 0.000 1.083 35 S CA -0.406 57.554 58.200 -0.400 0.000 0.978 35 S CB 1.126 64.108 63.200 -0.363 0.000 1.073 35 S HN 0.509 nan 8.310 nan 0.000 0.491 36 W N 1.230 122.339 121.300 -0.318 0.000 2.520 36 W HA 0.689 5.349 4.660 0.000 0.000 0.323 36 W C -0.937 175.424 176.519 -0.262 0.000 1.062 36 W CA -0.477 56.721 57.345 -0.244 0.000 1.215 36 W CB 1.317 30.667 29.460 -0.183 0.000 1.340 36 W HN 0.274 nan 8.180 nan 0.000 0.516 37 V N 4.106 124.114 119.914 0.156 0.000 2.668 37 V HA 0.514 4.633 4.120 -0.000 0.000 0.304 37 V C -0.266 175.987 176.094 0.266 0.000 1.071 37 V CA -1.259 61.161 62.300 0.200 0.000 0.894 37 V CB 1.678 33.698 31.823 0.329 0.000 1.008 37 V HN 0.615 nan 8.190 nan 0.000 0.425 38 R N 3.437 123.991 120.500 0.091 0.000 2.828 38 R HA 0.858 5.198 4.340 -0.000 0.000 0.264 38 R C -0.915 175.379 176.300 -0.010 0.000 1.022 38 R CA -0.890 55.124 56.100 -0.144 0.000 1.021 38 R CB 2.212 32.119 30.300 -0.656 0.000 1.163 38 R HN 0.620 nan 8.270 nan 0.000 0.494 39 Q N 1.216 120.961 119.800 -0.091 0.000 2.269 39 Q HA 0.454 4.794 4.340 -0.000 0.000 0.263 39 Q C -1.501 174.469 176.000 -0.049 0.000 0.983 39 Q CA -0.596 55.219 55.803 0.019 0.000 0.777 39 Q CB 2.239 31.073 28.738 0.160 0.000 1.273 39 Q HN 0.851 nan 8.270 nan 0.000 0.440 40 A N 4.634 127.443 122.820 -0.018 0.000 2.351 40 A HA 0.534 4.854 4.320 -0.000 0.000 0.257 40 A C -2.312 175.280 177.584 0.013 0.000 1.087 40 A CA -1.212 50.821 52.037 -0.008 0.000 0.798 40 A CB -0.096 18.915 19.000 0.019 0.000 1.033 40 A HN 0.568 nan 8.150 nan 0.000 0.488 41 P HA 0.180 nan 4.420 nan 0.000 0.258 41 P C 0.926 178.240 177.300 0.023 0.000 1.187 41 P CA 2.048 65.160 63.100 0.019 0.000 0.767 41 P CB 0.239 31.950 31.700 0.018 0.000 0.770 42 G N 2.246 111.062 108.800 0.026 0.000 2.155 42 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.257 42 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.257 42 G C 0.417 175.334 174.900 0.027 0.000 0.983 42 G CA -0.249 44.865 45.100 0.024 0.000 0.676 42 G HN 0.481 nan 8.290 nan 0.000 0.528 43 R N -0.149 120.371 120.500 0.034 0.000 2.843 43 R HA 0.705 5.045 4.340 -0.000 0.000 0.232 43 R C 1.028 177.357 176.300 0.049 0.000 1.305 43 R CA 0.010 56.134 56.100 0.040 0.000 1.096 43 R CB 0.115 30.441 30.300 0.044 0.000 1.455 43 R HN 0.323 nan 8.270 nan 0.000 0.520 44 G N 0.077 108.913 108.800 0.059 0.000 2.588 44 G HA2 0.417 4.377 3.960 -0.000 0.000 0.281 44 G HA3 0.417 4.377 3.960 -0.000 0.000 0.281 44 G C -0.240 174.720 174.900 0.099 0.000 1.236 44 G CA -0.724 44.418 45.100 0.070 0.000 0.969 44 G HN 0.259 nan 8.290 nan 0.000 0.504 45 L N -0.295 120.998 121.223 0.118 0.000 2.397 45 L HA 0.417 4.757 4.340 -0.000 0.000 0.271 45 L C 0.404 177.403 176.870 0.216 0.000 1.148 45 L CA -0.245 54.701 54.840 0.177 0.000 0.825 45 L CB 1.274 43.451 42.059 0.196 0.000 1.117 45 L HN 0.482 nan 8.230 nan 0.000 0.456 46 E N 2.456 122.805 120.200 0.248 0.000 2.244 46 E HA 0.148 4.498 4.350 -0.000 0.000 0.260 46 E C -1.610 175.192 176.600 0.336 0.000 0.884 46 E CA -0.776 55.796 56.400 0.286 0.000 0.777 46 E CB 1.412 31.263 29.700 0.252 0.000 1.197 46 E HN 0.436 nan 8.360 nan 0.000 0.416 47 W N 6.602 128.042 121.300 0.234 0.000 2.388 47 W HA 0.313 4.972 4.660 -0.000 0.000 0.308 47 W C 0.914 177.560 176.519 0.210 0.000 1.263 47 W CA -0.091 57.394 57.345 0.233 0.000 1.286 47 W CB 0.476 30.092 29.460 0.260 0.000 1.294 47 W HN 0.745 nan 8.180 nan 0.000 0.493 48 M N 4.655 123.927 119.600 -0.546 0.000 2.325 48 M HA 0.311 4.791 4.480 -0.000 0.000 0.265 48 M C 1.132 176.877 176.300 -0.925 0.000 1.094 48 M CA 1.295 56.179 55.300 -0.694 0.000 1.161 48 M CB -0.167 32.010 32.600 -0.706 0.000 1.358 48 M HN 0.549 nan 8.290 nan 0.000 0.446 49 G N -1.025 106.938 108.800 -1.395 0.000 2.324 49 G HA2 0.464 4.424 3.960 -0.000 0.000 0.293 49 G HA3 0.464 4.424 3.960 -0.000 0.000 0.293 49 G C -1.559 173.118 174.900 -0.370 0.000 1.297 49 G CA -0.439 44.035 45.100 -1.043 0.000 0.853 49 G HN 0.419 nan 8.290 nan 0.000 0.535 50 G N -2.247 106.564 108.800 0.019 0.000 2.663 50 G HA2 0.830 4.790 3.960 -0.000 0.000 0.299 50 G HA3 0.830 4.790 3.960 -0.000 0.000 0.299 50 G C -1.788 173.151 174.900 0.064 0.000 1.372 50 G CA 0.140 45.306 45.100 0.110 0.000 0.781 50 G HN 1.814 nan 8.290 nan 0.000 0.491 51 V N -0.232 119.709 119.914 0.045 0.000 2.888 51 V HA 0.644 4.763 4.120 -0.000 0.000 0.309 51 V C -1.150 174.919 176.094 -0.041 0.000 1.114 51 V CA -0.923 61.380 62.300 0.005 0.000 0.940 51 V CB 1.914 33.765 31.823 0.046 0.000 1.021 51 V HN 0.651 nan 8.190 nan 0.000 0.426 52 I N 8.024 128.561 120.570 -0.054 0.000 2.306 52 I HA 0.348 4.518 4.170 -0.000 0.000 0.288 52 I C -1.635 174.412 176.117 -0.116 0.000 1.036 52 I CA -1.788 59.454 61.300 -0.097 0.000 1.221 52 I CB 1.726 39.681 38.000 -0.074 0.000 1.385 52 I HN 0.500 nan 8.210 nan 0.000 0.472 53 P HA -0.225 nan 4.420 nan 0.000 0.215 53 P C 1.777 179.032 177.300 -0.076 0.000 1.157 53 P CA 0.987 63.986 63.100 -0.169 0.000 0.874 53 P CB 0.288 31.718 31.700 -0.450 0.000 0.790 54 L N -0.482 120.682 121.223 -0.099 0.000 2.013 54 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 54 L C 2.363 179.213 176.870 -0.033 0.000 1.073 54 L CA 2.245 57.053 54.840 -0.054 0.000 0.753 54 L CB -1.527 40.486 42.059 -0.077 0.000 0.890 54 L HN -0.087 nan 8.230 nan 0.000 0.432 55 L N -2.868 118.330 121.223 -0.043 0.000 2.592 55 L HA 0.248 4.588 4.340 -0.000 0.000 0.227 55 L C 1.307 178.167 176.870 -0.015 0.000 1.127 55 L CA 0.831 55.655 54.840 -0.027 0.000 0.884 55 L CB -1.833 40.206 42.059 -0.034 0.000 1.065 55 L HN 0.454 nan 8.230 nan 0.000 0.457 56 T N 0.561 115.107 114.554 -0.012 0.000 3.795 56 T HA -0.170 4.180 4.350 -0.000 0.000 0.370 56 T C 0.143 174.838 174.700 -0.008 0.000 0.761 56 T CA 1.172 63.274 62.100 0.003 0.000 1.923 56 T CB -2.277 66.603 68.868 0.020 0.000 1.795 56 T HN 0.686 nan 8.240 nan 0.000 0.762 57 I N 2.118 122.673 120.570 -0.025 0.000 2.307 57 I HA 0.337 4.507 4.170 -0.000 0.000 0.289 57 I C 1.098 177.176 176.117 -0.064 0.000 1.021 57 I CA -0.683 60.594 61.300 -0.038 0.000 1.224 57 I CB 1.368 39.348 38.000 -0.033 0.000 1.376 57 I HN 0.302 nan 8.210 nan 0.000 0.470 58 T N 1.857 116.339 114.554 -0.120 0.000 2.934 58 T HA 0.467 4.816 4.350 -0.000 0.000 0.283 58 T C -0.310 174.179 174.700 -0.351 0.000 1.005 58 T CA -0.836 61.100 62.100 -0.273 0.000 1.041 58 T CB 1.887 70.494 68.868 -0.434 0.000 1.042 58 T HN 0.478 nan 8.240 nan 0.000 0.505 59 N N 0.771 119.232 118.700 -0.399 0.000 2.533 59 N HA 0.314 5.054 4.740 -0.000 0.000 0.289 59 N C -2.077 173.358 175.510 -0.124 0.000 1.103 59 N CA -0.702 52.253 53.050 -0.159 0.000 0.877 59 N CB 0.830 39.404 38.487 0.146 0.000 1.419 59 N HN 0.766 nan 8.380 nan 0.000 0.517 60 Y N 0.962 121.371 120.300 0.182 0.000 2.446 60 Y HA 0.725 5.275 4.550 -0.000 0.000 0.338 60 Y C 0.700 176.746 175.900 0.242 0.000 1.055 60 Y CA -1.592 56.568 58.100 0.100 0.000 1.101 60 Y CB 1.774 40.281 38.460 0.078 0.000 1.221 60 Y HN 0.542 nan 8.280 nan 0.000 0.460 61 A N 3.272 126.341 122.820 0.416 0.000 2.401 61 A HA 0.291 4.611 4.320 -0.000 0.000 0.259 61 A C -1.863 175.929 177.584 0.347 0.000 1.103 61 A CA -1.432 50.906 52.037 0.501 0.000 0.789 61 A CB 0.161 19.517 19.000 0.593 0.000 1.035 61 A HN 0.615 nan 8.150 nan 0.000 0.491 62 P HA -0.215 nan 4.420 nan 0.000 0.218 62 P C 1.513 178.839 177.300 0.042 0.000 1.152 62 P CA 1.454 64.636 63.100 0.136 0.000 0.857 62 P CB 0.031 31.793 31.700 0.103 0.000 0.787 63 R N -1.722 118.754 120.500 -0.039 0.000 2.103 63 R HA -0.142 4.198 4.340 -0.000 0.000 0.242 63 R C 1.635 177.654 176.300 -0.469 0.000 1.142 63 R CA 1.565 57.454 56.100 -0.351 0.000 0.960 63 R CB -0.640 29.259 30.300 -0.668 0.000 0.858 63 R HN 0.297 nan 8.270 nan 0.000 0.439 64 F N -0.078 119.888 119.950 0.027 0.000 2.678 64 F HA 0.193 4.720 4.527 0.000 0.000 0.305 64 F C 0.545 176.295 175.800 -0.082 0.000 1.090 64 F CA -0.446 57.533 58.000 -0.034 0.000 1.272 64 F CB 0.201 39.166 39.000 -0.059 0.000 1.060 64 F HN -0.175 nan 8.300 nan 0.000 0.576 65 Q N 0.557 120.420 119.800 0.104 0.000 2.286 65 Q HA 0.309 4.649 4.340 -0.000 0.000 0.290 65 Q C 1.317 177.317 176.000 0.001 0.000 1.049 65 Q CA 1.177 57.014 55.803 0.057 0.000 0.923 65 Q CB 0.514 29.327 28.738 0.124 0.000 1.183 65 Q HN 0.560 nan 8.270 nan 0.000 0.383 66 G N 2.679 111.453 108.800 -0.043 0.000 2.195 66 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.246 66 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.246 66 G C 0.745 175.608 174.900 -0.060 0.000 0.984 66 G CA 0.180 45.257 45.100 -0.039 0.000 0.633 66 G HN 0.625 nan 8.290 nan 0.000 0.525 67 R N -0.656 119.800 120.500 -0.074 0.000 2.476 67 R HA 0.505 4.845 4.340 -0.000 0.000 0.276 67 R C 0.343 176.563 176.300 -0.133 0.000 0.941 67 R CA 0.104 56.164 56.100 -0.067 0.000 1.088 67 R CB 0.880 31.182 30.300 0.002 0.000 1.216 67 R HN 0.487 nan 8.270 nan 0.000 0.533 68 I N 0.519 120.938 120.570 -0.252 0.000 2.582 68 I HA 0.305 4.474 4.170 -0.000 0.000 0.292 68 I C -1.380 174.422 176.117 -0.526 0.000 1.066 68 I CA -0.422 60.643 61.300 -0.392 0.000 1.053 68 I CB 2.701 40.419 38.000 -0.470 0.000 1.241 68 I HN -0.147 nan 8.210 nan 0.000 0.421 69 T N 7.692 122.043 114.554 -0.338 0.000 2.937 69 T HA 0.537 4.887 4.350 -0.000 0.000 0.297 69 T C -0.589 174.093 174.700 -0.031 0.000 0.991 69 T CA -0.247 61.759 62.100 -0.157 0.000 0.990 69 T CB 1.105 69.925 68.868 -0.079 0.000 0.991 69 T HN 0.289 nan 8.240 nan 0.000 0.440 70 I N 3.805 124.499 120.570 0.207 0.000 2.354 70 I HA 0.550 4.719 4.170 -0.000 0.000 0.292 70 I C 0.612 176.876 176.117 0.245 0.000 0.989 70 I CA -0.426 61.020 61.300 0.242 0.000 1.188 70 I CB 1.740 39.968 38.000 0.380 0.000 1.342 70 I HN 0.689 nan 8.210 nan 0.000 0.457 71 T N 2.391 117.106 114.554 0.268 0.000 2.865 71 T HA 0.909 5.259 4.350 -0.000 0.000 0.294 71 T C -0.819 174.097 174.700 0.361 0.000 1.119 71 T CA -1.021 61.236 62.100 0.261 0.000 1.007 71 T CB 2.179 71.161 68.868 0.190 0.000 1.225 71 T HN 0.661 nan 8.240 nan 0.000 0.515 72 A N 0.835 123.852 122.820 0.328 0.000 2.427 72 A HA 0.679 4.999 4.320 -0.000 0.000 0.298 72 A C -1.614 176.202 177.584 0.387 0.000 1.036 72 A CA -0.683 51.612 52.037 0.430 0.000 0.701 72 A CB 1.672 20.882 19.000 0.349 0.000 1.250 72 A HN 0.835 nan 8.150 nan 0.000 0.412 73 D N 1.319 121.937 120.400 0.364 0.000 2.381 73 D HA 0.419 5.059 4.640 -0.000 0.000 0.235 73 D C 0.885 177.237 176.300 0.087 0.000 1.068 73 D CA -0.418 53.710 54.000 0.213 0.000 0.832 73 D CB 1.134 42.059 40.800 0.208 0.000 1.101 73 D HN 0.461 nan 8.370 nan 0.000 0.515 74 R N 1.341 121.938 120.500 0.161 0.000 2.236 74 R HA -0.008 4.332 4.340 -0.000 0.000 0.208 74 R C 1.877 178.171 176.300 -0.009 0.000 1.036 74 R CA 0.879 57.076 56.100 0.162 0.000 1.001 74 R CB 0.181 30.619 30.300 0.230 0.000 0.896 74 R HN 0.428 nan 8.270 nan 0.000 0.464 75 S N -0.363 115.322 115.700 -0.025 0.000 2.414 75 S HA -0.098 4.372 4.470 -0.000 0.000 0.227 75 S C 1.908 176.448 174.600 -0.099 0.000 1.022 75 S CA 1.254 59.429 58.200 -0.041 0.000 0.958 75 S CB -0.109 63.084 63.200 -0.012 0.000 0.797 75 S HN 0.370 nan 8.310 nan 0.000 0.493 76 T N -2.175 112.285 114.554 -0.157 0.000 3.054 76 T HA 0.327 4.677 4.350 -0.000 0.000 0.255 76 T C 0.506 174.986 174.700 -0.366 0.000 1.035 76 T CA 0.308 62.294 62.100 -0.191 0.000 0.941 76 T CB -0.374 68.424 68.868 -0.117 0.000 1.026 76 T HN 0.209 nan 8.240 nan 0.000 0.533 77 S N 1.042 116.339 115.700 -0.672 0.000 3.631 77 S HA -0.127 4.343 4.470 -0.000 0.000 0.366 77 S C 0.021 173.977 174.600 -1.073 0.000 0.993 77 S CA 0.776 58.169 58.200 -1.344 0.000 1.167 77 S CB -2.024 60.800 63.200 -0.626 0.000 0.909 77 S HN 0.824 nan 8.310 nan 0.000 0.478 78 T N 1.569 115.644 114.554 -0.799 0.000 2.812 78 T HA 0.703 5.053 4.350 -0.000 0.000 0.282 78 T C 0.088 174.674 174.700 -0.189 0.000 0.990 78 T CA 0.115 61.969 62.100 -0.409 0.000 0.960 78 T CB 1.789 70.435 68.868 -0.370 0.000 0.948 78 T HN 0.552 nan 8.240 nan 0.000 0.438 79 A N 3.099 125.885 122.820 -0.056 0.000 2.306 79 A HA 0.858 5.178 4.320 -0.000 0.000 0.330 79 A C -1.481 176.112 177.584 0.015 0.000 1.146 79 A CA -0.636 51.499 52.037 0.162 0.000 0.827 79 A CB 0.686 19.850 19.000 0.273 0.000 1.178 79 A HN 0.807 nan 8.150 nan 0.000 0.490 80 Y N 0.026 120.531 120.300 0.342 0.000 2.462 80 Y HA 0.567 5.117 4.550 -0.000 0.000 0.346 80 Y C -0.386 175.474 175.900 -0.067 0.000 0.976 80 Y CA -0.801 57.389 58.100 0.151 0.000 1.044 80 Y CB 2.170 40.650 38.460 0.033 0.000 1.230 80 Y HN 0.601 nan 8.280 nan 0.000 0.455 81 L N 3.121 124.072 121.223 -0.453 0.000 2.319 81 L HA 0.525 4.865 4.340 -0.000 0.000 0.281 81 L C -0.758 175.805 176.870 -0.511 0.000 1.005 81 L CA -0.562 53.760 54.840 -0.863 0.000 0.828 81 L CB 1.450 42.331 42.059 -1.964 0.000 1.227 81 L HN 0.726 nan 8.230 nan 0.000 0.415 82 E N 4.643 124.639 120.200 -0.339 0.000 2.113 82 E HA 0.449 4.799 4.350 -0.000 0.000 0.273 82 E C -1.791 174.638 176.600 -0.285 0.000 0.924 82 E CA -0.779 55.460 56.400 -0.268 0.000 0.764 82 E CB 1.411 31.005 29.700 -0.176 0.000 1.104 82 E HN 0.659 nan 8.360 nan 0.000 0.406 83 L N 5.125 126.175 121.223 -0.289 0.000 2.341 83 L HA 0.494 4.834 4.340 -0.000 0.000 0.278 83 L C -1.052 175.720 176.870 -0.163 0.000 1.005 83 L CA -0.481 54.217 54.840 -0.238 0.000 0.818 83 L CB 1.460 43.343 42.059 -0.295 0.000 1.259 83 L HN 0.525 nan 8.230 nan 0.000 0.418 84 N N 1.602 120.234 118.700 -0.113 0.000 2.525 84 N HA 0.399 5.139 4.740 -0.000 0.000 0.288 84 N C -0.458 175.021 175.510 -0.052 0.000 1.242 84 N CA -0.461 52.539 53.050 -0.083 0.000 0.905 84 N CB 1.401 39.843 38.487 -0.076 0.000 1.258 84 N HN 0.540 nan 8.380 nan 0.000 0.551 85 S N -0.194 115.481 115.700 -0.043 0.000 3.447 85 S HA -0.182 4.288 4.470 -0.000 0.000 0.371 85 S C 0.267 174.858 174.600 -0.016 0.000 0.951 85 S CA 0.122 58.306 58.200 -0.027 0.000 1.269 85 S CB -1.615 61.572 63.200 -0.021 0.000 0.919 85 S HN 0.363 nan 8.310 nan 0.000 0.516 86 L N 1.132 122.341 121.223 -0.023 0.000 2.461 86 L HA 0.294 4.634 4.340 -0.000 0.000 0.272 86 L C 1.041 177.914 176.870 0.005 0.000 1.197 86 L CA 0.466 55.301 54.840 -0.009 0.000 0.836 86 L CB 0.380 42.424 42.059 -0.025 0.000 1.105 86 L HN 0.422 nan 8.230 nan 0.000 0.477 87 R N 2.610 123.123 120.500 0.023 0.000 2.867 87 R HA 0.344 4.684 4.340 -0.000 0.000 0.268 87 R C -1.995 174.326 176.300 0.034 0.000 1.014 87 R CA -1.691 54.423 56.100 0.024 0.000 0.946 87 R CB 0.696 31.010 30.300 0.024 0.000 1.208 87 R HN 0.228 nan 8.270 nan 0.000 0.477 88 P HA -0.179 nan 4.420 nan 0.000 0.217 88 P C 0.102 177.428 177.300 0.044 0.000 1.148 88 P CA 1.317 64.436 63.100 0.031 0.000 0.828 88 P CB 0.269 31.982 31.700 0.022 0.000 0.783 89 E N -0.722 119.506 120.200 0.046 0.000 2.409 89 E HA -0.122 4.228 4.350 -0.000 0.000 0.198 89 E C 1.110 177.765 176.600 0.091 0.000 1.024 89 E CA 0.748 57.183 56.400 0.057 0.000 0.861 89 E CB -0.742 28.987 29.700 0.048 0.000 0.788 89 E HN 0.354 nan 8.360 nan 0.000 0.521 90 D N 0.299 120.764 120.400 0.109 0.000 2.340 90 D HA -0.018 4.621 4.640 -0.000 0.000 0.220 90 D C -0.112 176.302 176.300 0.191 0.000 1.039 90 D CA 0.399 54.507 54.000 0.179 0.000 0.866 90 D CB 0.078 40.974 40.800 0.161 0.000 0.913 90 D HN 0.018 nan 8.370 nan 0.000 0.523 91 T N 1.557 116.179 114.554 0.114 0.000 2.784 91 T HA 0.416 4.766 4.350 -0.000 0.000 0.291 91 T C 0.160 174.900 174.700 0.067 0.000 0.942 91 T CA 0.039 62.197 62.100 0.096 0.000 1.161 91 T CB 0.651 69.553 68.868 0.056 0.000 0.885 91 T HN 0.140 nan 8.240 nan 0.000 0.534 92 A N 3.324 126.186 122.820 0.070 0.000 2.567 92 A HA 0.592 4.912 4.320 -0.000 0.000 0.291 92 A C -1.066 176.444 177.584 -0.125 0.000 1.048 92 A CA -0.782 51.194 52.037 -0.102 0.000 0.661 92 A CB 0.889 19.692 19.000 -0.329 0.000 1.288 92 A HN 0.527 nan 8.150 nan 0.000 0.424 93 V N 1.410 121.200 119.914 -0.208 0.000 2.432 93 V HA 0.352 4.472 4.120 -0.000 0.000 0.271 93 V C -1.079 174.753 176.094 -0.436 0.000 1.046 93 V CA 0.160 62.308 62.300 -0.254 0.000 0.945 93 V CB 0.251 31.901 31.823 -0.288 0.000 0.992 93 V HN 0.637 nan 8.190 nan 0.000 0.471 94 Y N 4.848 125.012 120.300 -0.226 0.000 2.353 94 Y HA 0.523 5.073 4.550 -0.000 0.000 0.340 94 Y C -0.151 175.736 175.900 -0.022 0.000 0.972 94 Y CA -0.468 57.594 58.100 -0.062 0.000 1.157 94 Y CB 0.862 39.307 38.460 -0.024 0.000 1.157 94 Y HN 0.530 nan 8.280 nan 0.000 0.495 95 Y N 2.013 122.535 120.300 0.369 0.000 2.361 95 Y HA 0.486 5.036 4.550 -0.000 0.000 0.332 95 Y C 0.347 176.273 175.900 0.043 0.000 1.101 95 Y CA -1.174 57.095 58.100 0.282 0.000 1.137 95 Y CB 1.189 39.883 38.460 0.390 0.000 1.207 95 Y HN 0.667 nan 8.280 nan 0.000 0.463 96 c N 1.149 119.639 118.600 -0.183 0.000 2.341 96 c HA 0.981 5.551 4.570 -0.000 0.000 0.338 96 c C -0.157 173.528 174.090 -0.675 0.000 1.257 96 c CA -0.686 55.084 56.329 -0.930 0.000 1.883 96 c CB -0.197 41.489 42.510 -1.372 0.000 2.334 96 c HN 0.961 nan 8.230 nan 0.000 0.524 97 A N 3.949 126.209 122.820 -0.934 0.000 2.427 97 A HA 0.836 5.156 4.320 -0.000 0.000 0.298 97 A C -0.631 176.426 177.584 -0.878 0.000 1.036 97 A CA -0.551 50.785 52.037 -1.169 0.000 0.701 97 A CB 1.122 18.901 19.000 -2.034 0.000 1.250 97 A HN 1.074 nan 8.150 nan 0.000 0.412 98 R N 1.781 121.969 120.500 -0.520 0.000 2.637 98 R HA 0.476 4.816 4.340 -0.000 0.000 0.291 98 R C 0.056 176.358 176.300 0.003 0.000 0.963 98 R CA -0.450 55.520 56.100 -0.217 0.000 0.901 98 R CB 1.112 31.348 30.300 -0.106 0.000 1.160 98 R HN 0.912 nan 8.270 nan 0.000 0.457 99 E N 2.071 122.348 120.200 0.129 0.000 2.418 99 E HA 0.191 4.540 4.350 -0.000 0.000 0.261 99 E C -0.069 176.603 176.600 0.120 0.000 1.070 99 E CA -0.474 56.039 56.400 0.188 0.000 0.931 99 E CB 0.650 30.463 29.700 0.189 0.000 0.954 99 E HN 0.676 nan 8.360 nan 0.000 0.439 100 G N 0.771 109.605 108.800 0.057 0.000 2.588 100 G HA2 0.440 4.400 3.960 -0.000 0.000 0.281 100 G HA3 0.440 4.400 3.960 -0.000 0.000 0.281 100 G C -0.503 174.389 174.900 -0.013 0.000 1.236 100 G CA -0.061 45.048 45.100 0.014 0.000 0.969 100 G HN 0.704 nan 8.290 nan 0.000 0.504 101 T N -2.835 111.704 114.554 -0.024 0.000 2.900 101 T HA 0.604 4.954 4.350 -0.000 0.000 0.295 101 T C 0.128 174.828 174.700 0.000 0.000 1.044 101 T CA -0.221 61.853 62.100 -0.045 0.000 0.995 101 T CB 1.495 70.263 68.868 -0.165 0.000 1.072 101 T HN 0.910 nan 8.240 nan 0.000 0.473 102 T N -0.018 114.546 114.554 0.017 0.000 2.897 102 T HA 0.612 4.962 4.350 -0.000 0.000 0.294 102 T C 0.951 175.657 174.700 0.010 0.000 1.004 102 T CA 0.410 62.518 62.100 0.013 0.000 1.106 102 T CB 0.042 68.920 68.868 0.016 0.000 0.949 102 T HN 2.225 nan 8.240 nan 0.000 0.520 103 G N 1.465 110.267 108.800 0.003 0.000 2.829 103 G HA2 0.342 4.301 3.960 -0.000 0.000 0.628 103 G HA3 0.342 4.301 3.960 -0.000 0.000 0.628 103 G C 0.087 174.980 174.900 -0.012 0.000 1.412 103 G CA -0.366 44.732 45.100 -0.003 0.000 0.864 103 G HN 1.700 nan 8.290 nan 0.000 0.544 104 A N -0.117 122.689 122.820 -0.023 0.000 2.386 104 A HA 0.956 5.276 4.320 -0.000 0.000 0.246 104 A C 1.811 179.350 177.584 -0.076 0.000 1.089 104 A CA 2.022 54.030 52.037 -0.048 0.000 0.790 104 A CB 0.019 18.989 19.000 -0.049 0.000 1.042 104 A HN 3.078 nan 8.150 nan 0.000 0.497 105 G N -1.225 107.479 108.800 -0.159 0.000 2.685 105 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.387 105 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.387 105 G C -0.027 174.730 174.900 -0.239 0.000 1.324 105 G CA 0.005 44.956 45.100 -0.248 0.000 0.878 105 G HN 1.025 nan 8.290 nan 0.000 0.527 106 W N -0.485 120.806 121.300 -0.014 0.000 3.008 106 W HA 0.405 5.065 4.660 -0.000 0.000 0.355 106 W C 1.352 177.862 176.519 -0.015 0.000 1.095 106 W CA -0.083 57.234 57.345 -0.047 0.000 1.738 106 W CB -0.196 29.245 29.460 -0.033 0.000 1.091 106 W HN 0.324 nan 8.180 nan 0.000 0.574 107 L N 0.016 121.317 121.223 0.131 0.000 3.110 107 L HA 0.385 4.725 4.340 -0.000 0.000 0.266 107 L C 1.188 178.156 176.870 0.163 0.000 1.257 107 L CA -0.223 54.730 54.840 0.188 0.000 1.038 107 L CB -0.350 41.795 42.059 0.143 0.000 1.395 107 L HN -0.245 nan 8.230 nan 0.000 0.566 108 G N 0.319 109.183 108.800 0.106 0.000 2.616 108 G HA2 0.107 4.067 3.960 -0.000 0.000 0.268 108 G HA3 0.107 4.067 3.960 -0.000 0.000 0.268 108 G C -0.259 174.736 174.900 0.159 0.000 1.213 108 G CA -0.416 44.738 45.100 0.090 0.000 0.926 108 G HN 0.140 nan 8.290 nan 0.000 0.523 109 K N 0.996 121.465 120.400 0.114 0.000 2.447 109 K HA 0.154 4.474 4.320 -0.000 0.000 0.281 109 K C -2.126 174.566 176.600 0.154 0.000 1.031 109 K CA -1.010 55.352 56.287 0.125 0.000 1.019 109 K CB 0.438 32.978 32.500 0.067 0.000 0.918 109 K HN 0.077 nan 8.250 nan 0.000 0.476 110 P HA -0.065 nan 4.420 nan 0.000 0.266 110 P C 0.108 177.469 177.300 0.101 0.000 1.195 110 P CA 0.257 63.492 63.100 0.225 0.000 0.768 110 P CB 0.337 32.182 31.700 0.241 0.000 0.838 111 I N -1.102 119.510 120.570 0.070 0.000 4.082 111 I HA 0.337 4.507 4.170 -0.000 0.000 0.337 111 I C 1.264 177.376 176.117 -0.008 0.000 1.352 111 I CA 0.389 61.701 61.300 0.020 0.000 1.097 111 I CB -0.157 37.844 38.000 0.002 0.000 1.048 111 I HN 0.546 nan 8.210 nan 0.000 0.393 112 G N 2.321 111.131 108.800 0.017 0.000 3.078 112 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.227 112 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.227 112 G C 0.725 175.558 174.900 -0.111 0.000 1.306 112 G CA 0.274 45.360 45.100 -0.024 0.000 0.841 112 G HN 0.994 nan 8.290 nan 0.000 0.530 113 A N 0.585 123.307 122.820 -0.163 0.000 2.466 113 A HA 0.538 4.858 4.320 -0.000 0.000 0.238 113 A C -0.035 177.482 177.584 -0.110 0.000 1.074 113 A CA 0.335 52.200 52.037 -0.287 0.000 0.774 113 A CB -0.039 18.861 19.000 -0.167 0.000 1.015 113 A HN 0.801 nan 8.150 nan 0.000 0.498 114 F N 1.154 121.110 119.950 0.011 0.000 2.368 114 F HA 0.460 4.987 4.527 -0.000 0.000 0.362 114 F C 1.163 176.996 175.800 0.056 0.000 1.137 114 F CA -0.493 57.466 58.000 -0.069 0.000 1.161 114 F CB 0.213 39.070 39.000 -0.239 0.000 1.265 114 F HN 0.622 nan 8.300 nan 0.000 0.530 115 A N 2.551 125.406 122.820 0.059 0.000 2.044 115 A HA 0.065 4.385 4.320 -0.000 0.000 0.213 115 A C 0.613 178.084 177.584 -0.188 0.000 1.169 115 A CA 0.517 52.475 52.037 -0.131 0.000 0.724 115 A CB -0.204 18.539 19.000 -0.429 0.000 0.840 115 A HN 0.587 nan 8.150 nan 0.000 0.463 116 H N -2.265 116.856 119.070 0.086 0.000 2.469 116 H HA 0.451 5.007 4.556 -0.000 0.000 0.342 116 H C -1.702 173.539 175.328 -0.145 0.000 1.115 116 H CA -0.620 55.459 56.048 0.053 0.000 1.204 116 H CB 0.810 30.551 29.762 -0.035 0.000 1.492 116 H HN 0.433 nan 8.280 nan 0.000 0.499 117 W N 0.573 121.908 121.300 0.057 0.000 3.138 117 W HA 0.454 5.114 4.660 -0.000 0.000 0.331 117 W C 0.497 177.026 176.519 0.017 0.000 1.166 117 W CA -0.754 56.584 57.345 -0.012 0.000 1.212 117 W CB 1.543 30.967 29.460 -0.060 0.000 1.399 117 W HN 0.738 nan 8.180 nan 0.000 0.514 118 G N 1.390 110.333 108.800 0.238 0.000 2.621 118 G HA2 0.247 4.206 3.960 -0.000 0.000 0.271 118 G HA3 0.247 4.206 3.960 -0.000 0.000 0.271 118 G C 0.677 175.772 174.900 0.326 0.000 1.236 118 G CA -0.309 44.914 45.100 0.207 0.000 0.958 118 G HN 0.522 nan 8.290 nan 0.000 0.512 119 Q N -0.363 119.580 119.800 0.239 0.000 2.432 119 Q HA 0.247 4.586 4.340 -0.000 0.000 0.205 119 Q C 0.815 176.986 176.000 0.285 0.000 0.945 119 Q CA 0.982 56.928 55.803 0.239 0.000 0.924 119 Q CB -0.199 28.622 28.738 0.137 0.000 1.016 119 Q HN 1.815 nan 8.270 nan 0.000 0.503 120 G N 0.134 109.070 108.800 0.226 0.000 2.675 120 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.686 120 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.686 120 G C -0.947 173.922 174.900 -0.051 0.000 1.215 120 G CA -0.312 44.706 45.100 -0.138 0.000 0.777 120 G HN 0.176 nan 8.290 nan 0.000 0.638 121 T N 2.039 116.557 114.554 -0.060 0.000 2.930 121 T HA 0.471 4.821 4.350 -0.000 0.000 0.313 121 T C 0.033 174.762 174.700 0.048 0.000 1.019 121 T CA -0.470 61.646 62.100 0.026 0.000 1.004 121 T CB 1.435 70.347 68.868 0.074 0.000 0.987 121 T HN 1.178 nan 8.240 nan 0.000 0.456 122 L N 5.328 126.565 121.223 0.023 0.000 2.462 122 L HA 0.483 4.823 4.340 -0.000 0.000 0.272 122 L C -0.708 176.206 176.870 0.072 0.000 1.166 122 L CA 0.290 55.158 54.840 0.047 0.000 0.880 122 L CB 0.341 42.412 42.059 0.020 0.000 1.142 122 L HN 0.431 nan 8.230 nan 0.000 0.473 123 V N 4.862 124.860 119.914 0.139 0.000 2.376 123 V HA 0.413 4.533 4.120 -0.000 0.000 0.287 123 V C 0.055 176.200 176.094 0.086 0.000 1.015 123 V CA -0.509 61.838 62.300 0.078 0.000 0.834 123 V CB 1.412 33.235 31.823 -0.000 0.000 1.001 123 V HN 0.871 nan 8.190 nan 0.000 0.428 124 T N 4.561 119.139 114.554 0.040 0.000 2.794 124 T HA 0.564 4.914 4.350 -0.000 0.000 0.280 124 T C -0.237 174.476 174.700 0.022 0.000 0.987 124 T CA -0.353 61.769 62.100 0.035 0.000 0.993 124 T CB 1.699 70.582 68.868 0.023 0.000 0.939 124 T HN 0.311 nan 8.240 nan 0.000 0.449 125 V N 2.929 122.859 119.914 0.027 0.000 2.384 125 V HA 0.849 4.969 4.120 -0.000 0.000 0.287 125 V C 0.379 176.482 176.094 0.014 0.000 1.020 125 V CA -0.157 62.153 62.300 0.016 0.000 0.850 125 V CB 0.643 32.480 31.823 0.022 0.000 0.987 125 V HN 1.227 nan 8.190 nan 0.000 0.436 126 S N 0.000 115.704 115.700 0.007 0.000 2.498 126 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 126 S CA 0.000 58.203 58.200 0.006 0.000 1.107 126 S CB 0.000 63.204 63.200 0.007 0.000 0.593 126 S HN 0.000 nan 8.310 nan 0.000 0.517